9-(3-methanesulfonylpropanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 822871
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCS(=O)(=O)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H27N3O4S/c1-27(25,26)13-5-18(24)21-11-7-19(8-12-21)6-2-17(23)22(15-19)14-16-3-9-20-10-4-16/h3-4,9-10H,2,5-8,11-15H2,1H3
• InChIKey: BXLMABSZRGYLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-methanesulfonylpropanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-methanesulfonylpropanoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[3-(methylsulfonyl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5116369
• LogD (pH = 7.4): -1.4036525
• Log P: -1.402033
• Molar Refractivity: 102.4674 cm^3
• Polarizability: 40.39324 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.79
• LOG S: -1.4
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5